Information card for entry 7121478

Structure parameters

• Formula: C20 H16 O9 S
• Calculated formula: C20 H16 O9 S
• Title of publication: Model molecules to classify CHO hydrogen-bonds.
• Authors of publication: Vibhute, Amol M.; Deva Priyakumar, U.; Ravi, Arthi; Sureshan, Kana M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 36
• Pages of publication: 4629 - 4632
• a: 12.1168 ± 0.001 Å
• b: 12.9658 ± 0.001 Å
• c: 25.4643 ± 0.0019 Å
• α: 100.531 ± 0.004°
• β: 97.317 ± 0.004°
• γ: 90.034 ± 0.004°
• Cell volume: 3900 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.151
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2523
• Weighted residual factors for all reflections included in the refinement: 0.2913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No